3-chloro-4-hydroxy-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase ID: 774188
• Molecular Formular: C16H13ClN4O3
• Molecular Mass: 344.75242
• Monoisotopic Mass: 344.06761798
• SMILES: c1(nc(on1)CCNC(=O)c1cc(c(cc1)O)Cl)c1ncccc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H13ClN4O3/c17-11-9-10(4-5-13(11)22)16(23)19-8-6-14-20-15(21-24-14)12-3-1-2-7-18-12/h1-5,7,9,22H,6,8H2,(H,19,23)
• InChIKey: FJRMZPZVZFHQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC Traditional name: 3-chloro-4-hydroxy-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• Synonyms: 3-chloro-4-hydroxy-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9711714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6689596
• LogD (pH = 7.4): 2.1222873
• Log P: 2.6833262
• Molar Refractivity: 98.9561 cm^3
• Polarizability: 33.50209 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.18
• LOG S: -3.0
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 5